N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 632948
• Molecular Formular: C14H20N4O2S2
• Molecular Mass: 340.4642
• Monoisotopic Mass: 340.1027679
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H20N4O2S2/c1-11-13(16-10-15-11)9-18-5-4-12(8-18)7-17-22(19,20)14-3-2-6-21-14/h2-3,6,10,12,17H,4-5,7-9H2,1H3,(H,15,16)
• InChIKey: MGUVDHZMPAPEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.817108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5385407
• LogD (pH = 7.4): 0.1570835
• Log P: 0.33103287
• Molar Refractivity: 86.984 cm^3
• Polarizability: 34.354244 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -1.11
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5